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MMsINC code: MMs00754632

Type: Neutral
Formula: C₁₆H₁₉Cl₂N₃+2

SMILES:

Clc1c(cccc1Cl)C[NH+]1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C16H17Cl2N3/c17-14-5-3-4-13(16(14)18)12-20-8-10-21(11-9-20)15-6-1-2-7-19-15/h1-7H,8-12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.885 kcal/mol

Physical Properties
Molecular Weight: 324.255 g/mol	logS: -3.59984	SlogP: 1.979	Reactive groups: 0

Topological Properties
Globularity: 0.0803424	Sterimol/B1: 2.51881	Sterimol/B2: 3.59871	Sterimol/B3: 4.8006
Sterimol/B4: 6.09122	Sterimol/L: 16.4122

Surface and Volume Properties
Accessible surface: 546.554	Positive charged surface: 342.092	Negative charged surface: 204.462	Volume: 304.875
Hydrophobic surface: 476.724	Hydrophilic surface: 69.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00754633
CHEMBRIDGE-ZINC03684335